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CAS 1397836-41-7
PharmaCompass
CAS 1397836-41-7
Also known as: 1397836-41-7, Schembl17695745, Schembl17998734, Akos027251801, (z)-ethyl-2-ethoxy-3-((2-(n-hydroxycarbamimidoyl) biphenyl-4-yl) methyl)-3h-benzo[d] imidazole-4-carboxylate, Ethyl 2-ethoxy-1-((2-(n-hydroxycarbamimidoyl)-[1,1-biphenyl]-4-yl)methyl)-1h-benzo[d]imidazole-7-carboxylate
Molecular Formula
C26H26N4O4
Molecular Weight
458.518  g/mol
InChI Key
DVODSSZMOBIHGO-UHFFFAOYSA-N

1 2D Structure

CAS 1397836-41-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 2-ethoxy-3-[[4-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
2.1.2 InChI
InChI=1S/C26H26N4O4/c1-3-33-25(31)21-10-7-11-22-23(21)30(26(28-22)34-4-2)16-17-12-14-18(15-13-17)19-8-5-6-9-20(19)24(27)29-32/h5-15,32H,3-4,16H2,1-2H3,(H2,27,29)
2.1.3 InChI Key
DVODSSZMOBIHGO-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=NO)N)C(=O)OCC
2.1.5 Isomeric SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4/C(=N/O)/N)C(=O)OCC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1397836-41-7

2. Schembl17695745

3. Schembl17998734

4. Akos027251801

5. (z)-ethyl-2-ethoxy-3-((2-(n-hydroxycarbamimidoyl) Biphenyl-4-yl) Methyl)-3h-benzo[d] Imidazole-4-carboxylate

6. Ethyl 2-ethoxy-1-((2-(n-hydroxycarbamimidoyl)-[1,1-biphenyl]-4-yl)methyl)-1h-benzo[d]imidazole-7-carboxylate

2.3 Create Date
2012-10-08
3 Chemical and Physical Properties
Molecular Weight 458.518 g/mol
Molecular Formula C26H26N4O4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass458.195 g/mol
Monoisotopic Mass458.195 g/mol
Topological Polar Surface Area112 A^2
Heavy Atom Count34
Formal Charge0
Complexity696
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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